CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185916_t1 (2527736)

Formula C₁₉H₁₇N₈O₄

MW 421.39

InChIKey KMJRZSTWLUZQBN-ZGAJSWQZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.03

logP 2.918

PSA 183.93

MR 110.331

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.12001

PM7_Total_Energy_ev -5235.42146

PM7_Electronic_Energy_ev -40894.08815

PM7_Dipole_Debye 24.31145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.907

PM7_LUMO_Energy_ev 1.176

PM7_COSMO_Area_square_ang 414.71

PM7_COSMO_Volue_cubic_ang 462.06

PM7_Electron_Affinity_ev -1.176

PM7_Ionization_Energy_ev 5.907

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -2.3655

PM7_Electronigativity_ev 2.3655

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 0.7900028589580687

OPENEYE_Name (2~{S})-2-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-3-(1~{H}-imidazol-5-yl)propanoate

SMILES c1cc(ccc1NC(=O)NC(C(=O)[O-])Cc2cnc[nH]2)Oc3c4cc[nH]c4nc(n3)N

Canonical_SMILES O=C(N[C@H](C(=O)O)Cc1cnc[nH]1)Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2

InChI 1/C19H18N8O4/c20-18-26-15-13(5-6-22-15)16(27-18)31-12-3-1-10(2-4-12)24-19(30)25-14(17(28)29)7-11-8-21-9-23-11/h1-6,8-9,14H,7H2,(H,21,23)(H,28,29)(H2,24,25,30)(H3,20,22,26,27)/p-1/fC19H17N8O4/h22-25H,20H2/q-1

InChI_3D 1S/C19H18N8O4/c20-18-26-15-13(5-6-22-15)16(27-18)31-12-3-1-10(2-4-12)24-19(30)25-14(17(28)29)7-11-8-21-9-23-11/h1-6,8-9,14H,7H2,(H,21,23)(H,28,29)(H2,24,25,30)(H3,20,22,26,27)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,18,7,8,10,12,11,9,19,13,14,16,15,17,25,23,24,20,26,27,21,22,28,30,29,31/E:(1,2)(3,4)(28,29)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNNNOOO-OHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s5;s1d2;s3d4;d7;d9;s9;;;;s12;s16s18;s8s12;s13d15;d14s15;s7d8;s6s13;s15;s10s17;s17s19;d16;d17;s16;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s20;s24;s25;s25;s26;s27;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-9.8249,1.3706,0;-9.9967,-.2421,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-8.9125,.9611,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-8.397,3.5681,0;-6.1649,2.7021,0;-7.397,1.8361,0;-7.897,2.7021,0;-9.0141,-.034,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-10.4952,.6267,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.2989,3.2021,0;-7.031,3.2021,0;-7.897,4.4342,0;-6.1649,1.7021,0;-9.397,3.5681,0;-1.8258,1.1969,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-9.928,1.8598,0;-10.2009,-.6985,0;-6.964,2.0861,0;-7.147,1.4031,0;-8.33,2.4521,0;-8.6421,-.3681,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-5.2989,3.7021,0;-7.031,3.7021,0;

Duplicates CHEMBL5185916_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185916_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185916_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185916_t1.sdf

Formula	C₁₉H₁₇N₈O₄
MW	421.39
InChIKey	KMJRZSTWLUZQBN-ZGAJSWQZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.03
logP	2.918
PSA	183.93
MR	110.331
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.12001
PM7_Total_Energy_ev	-5235.42146
PM7_Electronic_Energy_ev	-40894.08815
PM7_Dipole_Debye	24.31145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.907
PM7_LUMO_Energy_ev	1.176
PM7_COSMO_Area_square_ang	414.71
PM7_COSMO_Volue_cubic_ang	462.06
PM7_Electron_Affinity_ev	-1.176
PM7_Ionization_Energy_ev	5.907
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-2.3655
PM7_Electronigativity_ev	2.3655
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	0.7900028589580687
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-3-(1~{H}-imidazol-5-yl)propanoate
SMILES	c1cc(ccc1NC(=O)NC(C(=O)[O-])Cc2cnc[nH]2)Oc3c4cc[nH]c4nc(n3)N
Canonical_SMILES	O=C(N[C@H](C(=O)O)Cc1cnc[nH]1)Nc1ccc(cc1)Oc1nc(N)nc2c1cc[nH]2
InChI	1/C19H18N8O4/c20-18-26-15-13(5-6-22-15)16(27-18)31-12-3-1-10(2-4-12)24-19(30)25-14(17(28)29)7-11-8-21-9-23-11/h1-6,8-9,14H,7H2,(H,21,23)(H,28,29)(H2,24,25,30)(H3,20,22,26,27)/p-1/fC19H17N8O4/h22-25H,20H2/q-1
InChI_3D	1S/C19H18N8O4/c20-18-26-15-13(5-6-22-15)16(27-18)31-12-3-1-10(2-4-12)24-19(30)25-14(17(28)29)7-11-8-21-9-23-11/h1-6,8-9,14H,7H2,(H,21,23)(H,28,29)(H2,24,25,30)(H3,20,22,26,27)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,18,7,8,10,12,11,9,19,13,14,16,15,17,25,23,24,20,26,27,21,22,28,30,29,31/E:(1,2)(3,4)(28,29)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNNNNOOO-OHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s5;s1d2;s3d4;d7;d9;s9;;;;s12;s16s18;s8s12;s13d15;d14s15;s7d8;s6s13;s15;s10s17;s17s19;d16;d17;s16;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s20;s24;s25;s25;s26;s27;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-9.8249,1.3706,0;-9.9967,-.2421,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-8.9125,.9611,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-8.397,3.5681,0;-6.1649,2.7021,0;-7.397,1.8361,0;-7.897,2.7021,0;-9.0141,-.034,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-10.4952,.6267,0;0,-1.6294,0;-4.2081,-2.1939,0;-5.2989,3.2021,0;-7.031,3.2021,0;-7.897,4.4342,0;-6.1649,1.7021,0;-9.397,3.5681,0;-1.8258,1.1969,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-9.928,1.8598,0;-10.2009,-.6985,0;-6.964,2.0861,0;-7.147,1.4031,0;-8.33,2.4521,0;-8.6421,-.3681,0;.1545,-2.1049,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;-5.2989,3.7021,0;-7.031,3.7021,0;
Duplicates	CHEMBL5185916_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185916_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185916_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185916_t1.sdf